Molecule card · MolClass #7324
119239-63-3
119239-63-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 7324
- InChIKey
- HYOVVAPZJIOXEQ-UHFFFAOYSA-N
- Canonical SMILES
- OC2C(O)C1OC1c3c4cccnc4(ccc23)
- Standard InChI
- InChI=1S/C13H11NO3/c15-10-7-3-4-8-6(2-1-5-14-8)9(7)12-13(17-12)11(10)16/h1-5,10-13,15-16H
- Stored Murcko scaffold
- n1cccc2c1ccc3c2C4OC4CC3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 119143-43-0#3200
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.602
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 119239-63-3